tert-butyl (2R)-4,4-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 4,4-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 4-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;2-[(2R)-4,4-difluoropyrrolidin-2-yl]-5-(trifluoromethyl)pyridine

C55H60F18N8O7 — CID 161122748

IUPACtert-butyl (2R)-4,4-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 4,4-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 4-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;2-[(2R)-4,4-difluoropyrrolidin-2-yl]-5-(trifluoromethyl)pyridine
SMILESCC(C)(C)OC(=O)N1CC(=O)CC1c1ccc(C(F)(F)F)cn1.CC(C)(C)OC(=O)N1CC(F)(F)CC1c1ccc(C(F)(F)F)cn1.CC(C)(C)OC(=O)N1CC(F)(F)C[C@@H]1c1ccc(C(F)(F)F)cn1.FC1(F)CN[C@@H](c2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/2C15H17F5N2O2.C15H17F3N2O3.C10H9F5N2/c2*1-13(2,3)24-12(23)22-8-14(16,17)6-11(22)10-5-4-9(7-21-10)15(18,19)20;1-14(2,3)23-13(22)20-8-10(21)6-12(20)11-5-4-9(7-19-11)15(16,17)18;11-9(12)3-8(17-5-9)7-2-1-6(4-16-7)10(13,14)15/h2*4-5,7,11H,6,8H2,1-3H3;4-5,7,12H,6,8H2,1-3H3;1-2,4,8,17H,3,5H2/t11-;;;8-/m1..1/s1
InChIKeyULDXRARHOLYPFZ-GJQIDZCDSA-N
MW1287.10 g/mol
LogP14.96
Rot. Bonds4

About tert-butyl (2R)-4,4-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 4,4-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 4-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;2-[(2R)-4,4-difluoropyrrolidin-2-yl]-5-(trifluoromethyl)pyridine

tert-butyl (2R)-4,4-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 4,4-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 4-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;2-[(2R)-4,4-difluoropyrrolidin-2-yl]-5-(trifluoromethyl)pyridine (PubChem CID 161122748) has the molecular formula C55H60F18N8O7 and a molecular weight of 1287.10 g/mol. Its IUPAC name is tert-butyl (2R)-4,4-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 4,4-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 4-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;2-[(2R)-4,4-difluoropyrrolidin-2-yl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Nametert-butyl (2R)-4,4-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 4,4-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 4-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;2-[(2R)-4,4-difluoropyrrolidin-2-yl]-5-(trifluoromethyl)pyridine
PubChem CID161122748
Molecular FormulaC55H60F18N8O7
Molecular Weight1287.10 g/mol
Exact Mass1286.43
IUPAC Nametert-butyl (2R)-4,4-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 4,4-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 4-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;2-[(2R)-4,4-difluoropyrrolidin-2-yl]-5-(trifluoromethyl)pyridine
SMILESCC(C)(C)OC(=O)N1CC(=O)CC1c1ccc(C(F)(F)F)cn1.CC(C)(C)OC(=O)N1CC(F)(F)CC1c1ccc(C(F)(F)F)cn1.CC(C)(C)OC(=O)N1CC(F)(F)C[C@@H]1c1ccc(C(F)(F)F)cn1.FC1(F)CN[C@@H](c2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/2C15H17F5N2O2.C15H17F3N2O3.C10H9F5N2/c2*1-13(2,3)24-12(23)22-8-14(16,17)6-11(22)10-5-4-9(7-21-10)15(18,19)20;1-14(2,3)23-13(22)20-8-10(21)6-12(20)11-5-4-9(7-19-11)15(16,17)18;11-9(12)3-8(17-5-9)7-2-1-6(4-16-7)10(13,14)15/h2*4-5,7,11H,6,8H2,1-3H3;4-5,7,12H,6,8H2,1-3H3;1-2,4,8,17H,3,5H2/t11-;;;8-/m1..1/s1
InChIKeyULDXRARHOLYPFZ-GJQIDZCDSA-N
XLogP14.96
TPSA169.28 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001287.10
LogP ≤ 514.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-4,4-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 4,4-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 4-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;2-[(2R)-4,4-difluoropyrrolidin-2-yl]-5-(trifluoromethyl)pyridine with MolForge

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Related Compounds

Tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tris(difluoromethane);3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]heptane;3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine
CID 90810330
tert-butyl (2S,4R)-2-[[2,6-bis[6-(trifluoromethyl)-3-pyridyl]-4-pyridyl]methylcarbamoyl]-4-fluoro-pyrrolidine-1-carboxylate
CID 118019875
Tert-butyl 2-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 122439635
Tert-butyl 2-[[5-chloro-4-[5-[[2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 123272172
tert-butyl (2S,4R)-2-[3-[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[3-[5-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate
CID 157122906
tert-butyl (4R)-2-[3-[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (4R)-2-[3-[5-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate
CID 157122909
tert-butyl (2S,4R)-4-fluoro-2-[3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride
CID 157130931
tert-butyl (2S,4R)-4-fluoro-2-[3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;dihydrochloride
CID 157391641
tert-butyl (2S,4R)-4-fluoro-2-[3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;hydrochloride
CID 158795076
tert-butyl (2S,4R)-4-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride
CID 159135233
tert-butyl (2R,5S)-2-methyl-5-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,5R)-5-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride
CID 159172315
1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperazin-1-yl]ethanone;bis(1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-2-methylpiperidin-4-one)
CID 159206607

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4,4-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 4,4-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 4-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;2-[(2R)-4,4-difluoropyrrolidin-2-yl]-5-(trifluoromethyl)pyridine?
The IUPAC name of tert-butyl (2R)-4,4-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 4,4-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 4-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;2-[(2R)-4,4-difluoropyrrolidin-2-yl]-5-(trifluoromethyl)pyridine (CID 161122748) is tert-butyl (2R)-4,4-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 4,4-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 4-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;2-[(2R)-4,4-difluoropyrrolidin-2-yl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for tert-butyl (2R)-4,4-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 4,4-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 4-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;2-[(2R)-4,4-difluoropyrrolidin-2-yl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for tert-butyl (2R)-4,4-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 4,4-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 4-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;2-[(2R)-4,4-difluoropyrrolidin-2-yl]-5-(trifluoromethyl)pyridine is CC(C)(C)OC(=O)N1CC(=O)CC1c1ccc(C(F)(F)F)cn1.CC(C)(C)OC(=O)N1CC(F)(F)CC1c1ccc(C(F)(F)F)cn1.CC(C)(C)OC(=O)N1CC(F)(F)C[C@@H]1c1ccc(C(F)(F)F)cn1.FC1(F)CN[C@@H](c2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of tert-butyl (2R)-4,4-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 4,4-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 4-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;2-[(2R)-4,4-difluoropyrrolidin-2-yl]-5-(trifluoromethyl)pyridine?
The InChIKey is ULDXRARHOLYPFZ-GJQIDZCDSA-N. The full InChI is InChI=1S/2C15H17F5N2O2.C15H17F3N2O3.C10H9F5N2/c2*1-13(2,3)24-12(23)22-8-14(16,17)6-11(22)10-5-4-9(7-21-10)15(18,19)20;1-14(2,3)23-13(22)20-8-10(21)6-12(20)11-5-4-9(7-19-11)15(16,17)18;11-9(12)3-8(17-5-9)7-2-1-6(4-16-7)10(13,14)15/h2*4-5,7,11H,6,8H2,1-3H3;4-5,7,12H,6,8H2,1-3H3;1-2,4,8,17H,3,5H2/t11-;;;8-/m1..1/s1.
What are the key properties of tert-butyl (2R)-4,4-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 4,4-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 4-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;2-[(2R)-4,4-difluoropyrrolidin-2-yl]-5-(trifluoromethyl)pyridine?
tert-butyl (2R)-4,4-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 4,4-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 4-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;2-[(2R)-4,4-difluoropyrrolidin-2-yl]-5-(trifluoromethyl)pyridine has a molecular weight of 1287.10 g/mol, XLogP of 14.96, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4,4-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 4,4-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 4-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate;2-[(2R)-4,4-difluoropyrrolidin-2-yl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 161122748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).